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2-[1-(2-methanesulfonylethyl)-1H-1,2,3-triazol-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

ChemBase ID: 320357
Molecular Formular: C15H17N5O2S
Molecular Mass: 331.39278
Monoisotopic Mass: 331.11029581
SMILES and InChIs

SMILES:
c1(c2nnn(c2)CCS(=O)(=O)C)nc2c(n1CC=C)cccc2
Canonical SMILES:
C=CCn1c(nc2c1cccc2)c1nnn(c1)CCS(=O)(=O)C
InChI:
InChI=1S/C15H17N5O2S/c1-3-8-20-14-7-5-4-6-12(14)16-15(20)13-11-19(18-17-13)9-10-23(2,21)22/h3-7,11H,1,8-10H2,2H3
InChIKey:
JEHWKSKHDXFIDU-UHFFFAOYSA-N

Cite this record

CBID:320357 http://www.chembase.cn/molecule-320357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2-methanesulfonylethyl)-1H-1,2,3-triazol-4-yl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-[1-(2-methanesulfonylethyl)-1,2,3-triazol-4-yl]-1-(prop-2-en-1-yl)-1,3-benzodiazole
Synonyms
1-allyl-2-{1-[2-(methylsulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.3465456  LogD (pH = 7.4) 1.3516616 
Log P 1.3517272  Molar Refractivity 109.0853 cm3
Polarizability 35.838917 Å3 Polar Surface Area 82.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.24  LOG S -2.68 
Polar Surface Area 82.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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